Stability and Electronic Properties of Magnesium Hydride Nano Clusters

The applicability of metal hydrides as drying and reducing agents in solution chemistry, and hydrogen storage media in automotive industry, and etc. has been the focus of intensive research. Among the metal hydrides, magnesium hydride is one of the most attractive hydrogen storage materials, due to its high hydrogen storage capacity (7.6 wt.%), light weight, and low manufacture cost.However, its practical applications are limited because of its slow hydrogen absorption/desorption kinetics, high dissociation temperature, low plateau pressure at ambient temperature, and the high thermodynamic stability. During the last two decades, many efforts have been employed to overcome those drawbacks.The experimental results indicated that Mg nanostructures have shown promising properties for application in Mg/air batteries [1].These promising results have stimulated many research groups to investigate the nano Mg/MgH2 systems, and a systematic study on the geometry, stability, and electronic properties of the small MgH2 clusters is clearly useful.